Molecule

ID:65784

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄O₄
Molecular Mass
282.29572
Exact Mass
282.13280508
Charge
0
InChI
InChI=1S/C12H18N4O4/c1-12(2,3)20-11(17)14-8-4-9(5-8)15-6-10(13-7-15)16(18)19/h6-9H,4-5H2,1-3H3,(H,14,17)/t8-,9+
InChIKey
SWXOYNUGIJIHBX-DTORHVGOSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]1C[C@@H](C1)n1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
c1nc(cn1[C@@H]1C[C@@H](C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.069788
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3759353
LogD (pH = 7.4)
1.3759358
Log P
1.3759358
Molar Refractivity
71.4727
Polarizability
26.90457
Polar Surface Area
101.97
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation